| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 7th, 2010 | 30 | Yes |
Popular Name: (1S,3R,3aS,8bS)-6,8-dimethoxy-3,3a-diphenyl-2,3-dihydro-1H-cyclopenta[b]benzofuran-1,8b-diol (1S,3R,3aS,8bS)-6,8-dimethoxy-3,…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.43 | 4.88 | -11.77 | 2 | 5 | 0 | 68 | 404.462 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80156-1-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other | Other | 6000 | 0.24 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 10000 | 0.23 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 6000 | 0.24 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 2500 | 0.26 | Functional ≤ 10μM |
| Z81335-2-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 8000 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 6000 | 0.24 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 8000 | 0.24 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 6000 | 0.24 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 2500 | 0.26 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 10000 | 0.23 | Functional ≤ 10μM |
